data_A1I4V
# 
_chem_comp.id                                    A1I4V 
_chem_comp.name                                  "~{N}-(3-chloranyl-4-methyl-phenyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 Cl N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-26 
_chem_comp.pdbx_modified_date                    2025-10-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        183.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4V 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1I4V C10  C1  C  0 1 Y N N N N N ? ? ? -1.308 0.317  -0.094 C10  A1I4V 1  
A1I4V C12  C2  C  0 1 Y N N N N N ? ? ? 0.063  0.379  -0.260 C12  A1I4V 2  
A1I4V C01  C3  C  0 1 N N N N N N ? ? ? 4.404  0.336  0.005  C01  A1I4V 3  
A1I4V C02  C4  C  0 1 N N N N N N ? ? ? 2.900  0.322  0.094  C02  A1I4V 4  
A1I4V C05  C5  C  0 1 Y N N N N N ? ? ? 0.819  -0.786 -0.224 C05  A1I4V 5  
A1I4V C06  C6  C  0 1 Y N N N N N ? ? ? 0.194  -2.010 -0.022 C06  A1I4V 6  
A1I4V C07  C7  C  0 1 Y N N N N N ? ? ? -1.176 -2.066 0.144  C07  A1I4V 7  
A1I4V C08  C8  C  0 1 Y N N N N N ? ? ? -1.926 -0.905 0.108  C08  A1I4V 8  
A1I4V C09  C9  C  0 1 N N N N N N ? ? ? -3.421 -0.970 0.289  C09  A1I4V 9  
A1I4V N04  N1  N  0 1 N N N N N N ? ? ? 2.207  -0.726 -0.393 N04  A1I4V 10 
A1I4V O03  O1  O  0 1 N N N N N N ? ? ? 2.314  1.253  0.604  O03  A1I4V 11 
A1I4V CL11 CL1 CL 0 0 N N N N N N ? ? ? -2.253 1.772  -0.131 CL11 A1I4V 12 
A1I4V H121 H1  H  0 0 N N N N N N ? ? ? 0.546  1.332  -0.418 H121 A1I4V 13 
A1I4V H012 H2  H  0 0 N N N N N N ? ? ? 4.749  -0.577 -0.480 H012 A1I4V 14 
A1I4V H013 H3  H  0 0 N N N N N N ? ? ? 4.726  1.200  -0.577 H013 A1I4V 15 
A1I4V H011 H4  H  0 0 N N N N N N ? ? ? 4.827  0.397  1.008  H011 A1I4V 16 
A1I4V H061 H5  H  0 0 N N N N N N ? ? ? 0.780  -2.917 0.006  H061 A1I4V 17 
A1I4V H071 H6  H  0 0 N N N N N N ? ? ? -1.662 -3.017 0.301  H071 A1I4V 18 
A1I4V H091 H7  H  0 0 N N N N N N ? ? ? -3.900 -1.094 -0.682 H091 A1I4V 19 
A1I4V H093 H8  H  0 0 N N N N N N ? ? ? -3.673 -1.816 0.929  H093 A1I4V 20 
A1I4V H092 H9  H  0 0 N N N N N N ? ? ? -3.771 -0.048 0.753  H092 A1I4V 21 
A1I4V H041 H10 H  0 0 N N N N N N ? ? ? 2.669  -1.439 -0.860 H041 A1I4V 22 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1I4V C02  C01  SING N N 1  
A1I4V O03  C02  DOUB N N 2  
A1I4V N04  C02  SING N N 3  
A1I4V C05  N04  SING N N 4  
A1I4V C06  C05  DOUB Y N 5  
A1I4V C07  C06  SING Y N 6  
A1I4V C08  C07  DOUB Y N 7  
A1I4V C09  C08  SING N N 8  
A1I4V C10  C08  SING Y N 9  
A1I4V CL11 C10  SING N N 10 
A1I4V C12  C10  DOUB Y N 11 
A1I4V C05  C12  SING Y N 12 
A1I4V C12  H121 SING N N 13 
A1I4V C01  H012 SING N N 14 
A1I4V C01  H013 SING N N 15 
A1I4V C01  H011 SING N N 16 
A1I4V C06  H061 SING N N 17 
A1I4V C07  H071 SING N N 18 
A1I4V C09  H091 SING N N 19 
A1I4V C09  H093 SING N N 20 
A1I4V C09  H092 SING N N 21 
A1I4V N04  H041 SING N N 22 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1I4V InChI            InChI                1.06  "InChI=1S/C9H10ClNO/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,1-2H3,(H,11,12)" 
A1I4V InChIKey         InChI                1.06  IGLVCWPPISIXPR-UHFFFAOYSA-N                                              
A1I4V SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(C)c(Cl)c1"                                                 
A1I4V SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(C)c(Cl)c1"                                                 
A1I4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Cl)NC(=O)C"                                                   
A1I4V SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Cl)NC(=O)C"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1I4V 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(3-chloranyl-4-methyl-phenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I4V "Create component"   2025-02-26 PDBE 
A1I4V "Modify coordinates" 2025-10-15 RCSB 
A1I4V "Initial release"    2025-10-22 RCSB 
# 
